8GM3

Vibrio harveyi Holo HphA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 2 21 21
Unit cell lengths	39.438, 81.080, 135.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.586 - 1.727
R-factor	0.2116
Rwork	0.210
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.827
Data reduction software	XDS
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.13-2998-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.586	1.789
High resolution limit [Å]	1.727	1.727
Number of reflections	46308	4480
<I/σ(I)>	10.07	1.41
Completeness [%]	92.0	77.61
Redundancy	2	2
CC(1/2)	0.992	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The initial crystals of PUF1 were observed from a screen condition containing 25% PEG3350, 0.1 M Bis-Tris pH 5.5 with trypsin added to 3.53 mg/mL PUF1 at a 1:100 mass ratio. Further optimization was performed to obtain better crystals that formed in 25% PEG3350, 0.1M Bis-Tris pH 5.0, and 20% glycerol with streak seeding, trypsin at 0.06 mg/mL and PUF1 at 6.64mg/mL